CID 58483208

1294496-58-4

Structural Information

Molecular Formula

C₁₃H₁₆ClNO₃

SMILES

CC(C)(C)C(=O)NCC1=CC(=C(C=C1)Cl)C(=O)O

InChI

InChI=1S/C13H16ClNO3/c1-13(2,3)12(18)15-7-8-4-5-10(14)9(6-8)11(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)

InChIKey

XYNJWVZKEHCRHZ-UHFFFAOYSA-N

Compound name

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 269.08188 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.08916	158.9
[M+Na]+	292.07110	166.5
[M-H]-	268.07460	161.6
[M+NH4]+	287.11570	175.7
[M+K]+	308.04504	162.7
[M+H-H2O]+	252.07914	154.4
[M+HCOO]-	314.08008	174.8
[M+CH3COO]-	328.09573	197.0
[M+Na-2H]-	290.05655	161.5
[M]+	269.08133	161.6
[M]-	269.08243	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe